4,5-dichloro-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methoxy]aniline

C14H16Cl3N3O — CID 107498514

IUPAC4,5-dichloro-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methoxy]aniline
SMILESCCc1nn(CC)c(COc2cc(Cl)c(Cl)cc2N)c1Cl
InChIInChI=1S/C14H16Cl3N3O/c1-3-11-14(17)12(20(4-2)19-11)7-21-13-6-9(16)8(15)5-10(13)18/h5-6H,3-4,7,18H2,1-2H3
InChIKeyLPESCBXFABTWJF-UHFFFAOYSA-N
MW348.66 g/mol
LogP4.59
Rot. Bonds5

About 4,5-dichloro-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methoxy]aniline

4,5-dichloro-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methoxy]aniline (PubChem CID 107498514) has the molecular formula C14H16Cl3N3O and a molecular weight of 348.66 g/mol. Its IUPAC name is 4,5-dichloro-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methoxy]aniline.

Molecular Properties

Compound Name4,5-dichloro-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methoxy]aniline
PubChem CID107498514
Molecular FormulaC14H16Cl3N3O
Molecular Weight348.66 g/mol
Exact Mass347.04
IUPAC Name4,5-dichloro-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methoxy]aniline
SMILESCCc1nn(CC)c(COc2cc(Cl)c(Cl)cc2N)c1Cl
InChIInChI=1S/C14H16Cl3N3O/c1-3-11-14(17)12(20(4-2)19-11)7-21-13-6-9(16)8(15)5-10(13)18/h5-6H,3-4,7,18H2,1-2H3
InChIKeyLPESCBXFABTWJF-UHFFFAOYSA-N
XLogP4.59
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.66
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-chloro-5-[(2,5-dimethylphenoxy)methyl]-1,3-diethylpyrazole
CID 81005789
3-[(4-chloro-1,3-diethylpyrazol-5-yl)methoxy]-2-(chloromethyl)-6-methylpyridine
CID 79163859
[2-[(4-chloro-1,3-diethylpyrazol-5-yl)methoxy]-5-fluorophenyl]methanol
CID 107698401
5-bromo-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]aniline
CID 81185909
2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfanyl]-4-methylaniline
CID 79142466
2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(3,5-dichlorophenyl)ethanamine
CID 105001430
(1S)-1-[5-chloro-2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]phenyl]ethanamine
CID 79025743
6-chloro-3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrimidin-4-one
CID 114582172
[3-(4-chloro-1,3-diethylpyrazol-5-yl)-1,1-dimethoxypropan-2-yl]hydrazine
CID 105246172
3-(4-chloro-1,3-diethylpyrazol-5-yl)-1,1-diethoxypropan-2-amine
CID 79496363
5-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]-2-(hydroxymethyl)pyran-4-one
CID 79869025
2-(bromomethyl)-3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]-6-methylpyridine
CID 79168716

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methoxy]aniline?
The IUPAC name of 4,5-dichloro-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methoxy]aniline (CID 107498514) is 4,5-dichloro-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methoxy]aniline.
What is the SMILES notation for 4,5-dichloro-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methoxy]aniline?
The canonical SMILES for 4,5-dichloro-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methoxy]aniline is CCc1nn(CC)c(COc2cc(Cl)c(Cl)cc2N)c1Cl.
What is the InChIKey of 4,5-dichloro-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methoxy]aniline?
The InChIKey is LPESCBXFABTWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl3N3O/c1-3-11-14(17)12(20(4-2)19-11)7-21-13-6-9(16)8(15)5-10(13)18/h5-6H,3-4,7,18H2,1-2H3.
What are the key properties of 4,5-dichloro-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methoxy]aniline?
4,5-dichloro-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methoxy]aniline has a molecular weight of 348.66 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methoxy]aniline is sourced from PubChem (CID 107498514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).